Reactivity and electronic structure of aluminum clusters: The aluminum-nitrogen system

被引:66
作者
Leskiw, BD
Castleman, AW
Ashman, C
Khanna, SN
机构
[1] Penn State Univ, Dept Chem, Eberly Coll Sci, University Pk, PA 16802 USA
[2] Penn State Univ, Dept Phys, Eberly Coll Sci, University Pk, PA 16802 USA
[3] Virginia Commonwealth Univ, Dept Phys, Richmond, VA 23112 USA
关键词
D O I
10.1063/1.1333017
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
The stability of anionic aluminum-nitrogen clusters has been examined and Al2N-, Al3N2-, Al5N2-, Al6N3-, Al8N3-, and Al9N2- are found to be particularly stable. Theoretical density functional calculations on neutral and anionic AlnN (n=1-8) clusters were performed and the stability and reaction energetics with oxygen examined. Clusters requiring less than 5.7 eV to remove an electron and an Al atom are shown to be resistant to the reaction with oxygen. (C) 2001 American Institute of Physics.
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页码:1165 / 1169
页数:5
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